8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C22H19F3O2 — CID 16656788

IUPAC8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCC1CCc2c(c(=O)oc3cc(-c4cc(F)c(F)c(F)c4)ccc23)C1
InChIInChI=1S/C22H19F3O2/c1-2-3-12-4-6-15-16-7-5-13(11-20(16)27-22(26)17(15)8-12)14-9-18(23)21(25)19(24)10-14/h5,7,9-12H,2-4,6,8H2,1H3
InChIKeyOWGTXSHOXOQDDX-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.78
Rot. Bonds3

About 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 16656788) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID16656788
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCC1CCc2c(c(=O)oc3cc(-c4cc(F)c(F)c(F)c4)ccc23)C1
InChIInChI=1S/C22H19F3O2/c1-2-3-12-4-6-15-16-7-5-13(11-20(16)27-22(26)17(15)8-12)14-9-18(23)21(25)19(24)10-14/h5,7,9-12H,2-4,6,8H2,1H3
InChIKeyOWGTXSHOXOQDDX-UHFFFAOYSA-N
XLogP5.78
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 159369987
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
6-(3,4-difluorophenyl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 22709061
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
5,6,7-trifluoro-3-propyl-2,3,4,9-tetrahydro-1H-carbazole
CID 79193595
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
5,7-difluoro-2-propyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852312
6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840169
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045593
7-[methyl(propyl)amino]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 58939713

Frequently Asked Questions

What is the IUPAC name of 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 16656788) is 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCCC1CCc2c(c(=O)oc3cc(-c4cc(F)c(F)c(F)c4)ccc23)C1.
What is the InChIKey of 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is OWGTXSHOXOQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-2-3-12-4-6-15-16-7-5-13(11-20(16)27-22(26)17(15)8-12)14-9-18(23)21(25)19(24)10-14/h5,7,9-12H,2-4,6,8H2,1H3.
What are the key properties of 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 372.39 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 16656788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).